9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 720798
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C20H32N6O/c1-15-12-17(23-19(21-2)22-15)25-10-7-20(8-11-25)6-4-18(27)26(14-20)16-5-9-24(3)13-16/h12,16H,4-11,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: VUAJIFASLLJFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.997744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5556967
• LogD (pH = 7.4): -0.5650841
• Log P: 0.8865609
• 摩尔折射率: 109.9435 cm^3
• 极化性: 40.754833 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3